在基于多层感知子的校准中,用于估计预测不确定性的引导辅助方法
Fabricio A Chiappini1, Mirta R Alcaraz1, Liliana Forzani2
1Laboratorio de Desarrollo Analítico y Quimiometría (LADAQ), Cátedra de Química Analítica I, Facultad de Bioquímica y Ciencias Biológicas, Universidad Nacional del Litoral, Ciudad Universitaria, Santa Fe, (S3000ZAA), Argentina; Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET), Godoy Cruz 2290, CABA, (C1425FQB), Argentina.
Analytica chimica acta
|April 12, 2025
概括
在人工神经网络 (ANN) 校准中估计预测不确定性是具有挑战性的. 这项研究结合了三角形方法和引导方法,以准确量化多层感知子 (MLP) 模型的方差,提高分析方法的可靠性.
科学领域:
- 分析化学 分析化学
- 化学测量 化学测量 化学测量
- 机器学习 机器学习
背景情况:
- 在校准过程中,分析性优点数字 (AFOM) 对于方法验证至关重要.
- 在非线性模型中估计AFOM,特别是人工神经网络 (ANN),仍然是积极研究的领域.
- 这项研究解决了在多层感知子 (MLP) 校准中估计预测不确定性的挑战.
研究的目的:
- 在基于MLP的校准中开发一个可靠的方法来估计预测不确定性.
- 为了考虑来自度和光谱变量的错误.
- 提供一种可靠的方法来量化非线性校准模型的方差.
主要方法:
- 结合了三角形方法和启动技术来进行方差估计.
- 将度和光谱变量的错误纳入模型制定中.
- 使用模拟的非线性校准数据集验证了方法,并分析了置信区间覆盖范围.
主要成果:
- 德尔塔方法有效地确定非线性校准模型的方差结构,包括度和仪器信号的误差.
- 引导证明是估计模型可变性的强大工具,通过避免明确的公式导出来简化计算.
- 拟议的策略首次成功评估了两个已发表的MLP建模的非线性实验数据集中的预测不确定性.
结论:
- 开发的策略提供了一种新的方法,以充分描述基于ANN的校准模型.
- 准确估计预测不确定性对于改善分析结果报告至关重要.
- 这项工作有助于将先进的分析方法转移到工业应用.
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